1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine

C7H12N4O2S — CID 60977965

IUPAC1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ncn[nH]2)C1
InChIInChI=1S/C7H12N4O2S/c12-14(13)2-1-6(4-14)8-3-7-9-5-10-11-7/h5-6,8H,1-4H2,(H,9,10,11)
InChIKeyFAQHGQJTERBKSO-UHFFFAOYSA-N
MW216.27 g/mol
LogP-0.92
Rot. Bonds3

About 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine

1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine (PubChem CID 60977965) has the molecular formula C7H12N4O2S and a molecular weight of 216.27 g/mol. Its IUPAC name is 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine.

Molecular Properties

Compound Name1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine
PubChem CID60977965
Molecular FormulaC7H12N4O2S
Molecular Weight216.27 g/mol
Exact Mass216.07
IUPAC Name1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine
SMILESO=S1(=O)CCC(NCc2ncn[nH]2)C1
InChIInChI=1S/C7H12N4O2S/c12-14(13)2-1-6(4-14)8-3-7-9-5-10-11-7/h5-6,8H,1-4H2,(H,9,10,11)
InChIKeyFAQHGQJTERBKSO-UHFFFAOYSA-N
XLogP-0.92
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.27
LogP ≤ 5-0.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 43524647
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolane-3-sulfonamide
CID 54883587
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)acetamide
CID 54885144
N-[2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-1,1-dioxothiolan-3-amine
CID 55092606
1,1-dioxo-N-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]thiolan-3-amine
CID 55108278
N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxothiolan-3-amine
CID 55108424
N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine
CID 60978589
3-methylsulfanyl-N-(1H-1,2,4-triazol-5-ylmethyl)propan-1-amine
CID 60979031
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
CID 60979171
N-(1H-1,2,4-triazol-5-ylmethyl)thian-4-amine
CID 60979172
3-methylsulfonyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 60982084
N-(1H-1,2,4-triazol-5-ylmethyl)propane-1-sulfonamide
CID 60982434

Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine?
The IUPAC name of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine (CID 60977965) is 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine.
What is the SMILES notation for 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine?
The canonical SMILES for 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine is O=S1(=O)CCC(NCc2ncn[nH]2)C1.
What is the InChIKey of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine?
The InChIKey is FAQHGQJTERBKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N4O2S/c12-14(13)2-1-6(4-14)8-3-7-9-5-10-11-7/h5-6,8H,1-4H2,(H,9,10,11).
What are the key properties of 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine?
1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine has a molecular weight of 216.27 g/mol, XLogP of -0.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-N-(1H-1,2,4-triazol-5-ylmethyl)thiolan-3-amine is sourced from PubChem (CID 60977965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).